Hi, Swap them and see :-)
Mark On Tue, 23 Feb 2016 20:55 Irem Altan <irem.al...@duke.edu> wrote: > Hi, > > I have a protein that contains atoms with alternate conformations: > > ATOM 856 SG ACYS A 217 7.649 52.725 28.525 0.58 12.64 > S > ATOM 859 SG BCYS A 217 7.282 54.809 26.839 0.42 15.97 > S > > How does pdb2gmx handle this? I checked the .gro file to see that SG ACYS > was chosen (judging by the coordinates). Is it because it has a slightly > higher occupancy or because it appears first? > > Best, > Irem > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
